Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32089
- Core Entity Id
- 38856
- Source Entity Count
- 1
- Preferred Name
- (r)-p-menth-1-en-4-ol
- Name En
- Pubchem Id
- 5325830
- Smiles Canonical
- CC1=CCC(CC1)(C(C)C)O
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- WRYLYDPHFGVWKC-JTQLQIEISA-N
- Inchi
- InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1
- Isomeric Smiles
- CC1=CC[C@](CC1)(C(C)C)O
- Cas Id
- 20126-76-5
- Ob Score
- 32.1559
- Mol Logp
- 2.5037
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5750
- Polar Surface Area
- 20.2300
- Molecular Volume
- 150.5700
- Alogp
- 2.5500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-P-Menth-1-En-4-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(R)-P-Menth-1-En-4-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(r)-p-menth-1-en-4-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-p-menth-1-en-4-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-4-Terpineol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Terpinen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Terpinen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-4-Carvomenthenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-4-Carvomenthenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Terpinen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Terpinen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20126-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20126-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, (1R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, (1R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Terpinenol, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Terpinenol, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Terpineol, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menth-1-en-4-ol, (R)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-1-en-4-ol, (R)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Terpinenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-terpinenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿; 川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua; CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Terpinene-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64); 8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal; blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5); 1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal; blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-4-Terpineol(-)-Terpinen-4-ol(1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol(R)-4-Carvomenthenol(R)-Terpinen-4-ol20126-76-53-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, (1R)-4-Terpinenol, L-4-Terpineol, (-)-p-Menth-1-en-4-ol, (R)-(-)-4-Terpinenol青蒿; 川芎Artemisia annua; CHUAN XIONGTerpinene-4-ol2.清热药(64-64); 8.活血化瘀药(33-33)heat-clearing medicinal; blood-activating and stasis-resolving medicinal5.清虚热药(5-5); 1.活血止痛药(7-7)deficiency heatclearing medicinal; blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20126-76-5
Herb
HBIN042501
Npass
NPC71506
Tcmid
1459233259338423689740973
Tcmsp
MOL000922
Sym Map
SMIT03419SMIT21562
Pub Chem
5325830
Tcmbank
TCMBANKIN056184
Etcm Ingredient
4-terpinenol
Itcmdb Generated
ITX-INGREDIENT-1B1F2D1EB91EITX-INGREDIENT-4C7B7477F41FITX-INGREDIENT-56E441BC5A53
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
2.60661
Jy
2.64699
Bic
0.81283
Cic
0.54545
Phi
2.3811
Sic
0.84232
Log D
2.55
Sc 0
11
Sc 1
11
Sc 2
16
Type
Other ingredients
Alog P
2.55
Chi 0
8.48312
Chi 1
5.04432
Chi 2
4.99125
In Ch I
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1
Mol Wt
154.253
Pmi X
36.7604
Cas Id
20126-76-5
Energy
1.74
Sc 3 C
6
Sc 3 P
18
Smiles
C1([H])([H])[C@@](C([H])(C([H])([H])[H])C([H])([H])[H])(O[H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H]
Zagreb
54
37 Flag
37
Chi 3 C
1.37993
Chi 3 P
3.81034
Chi V 0
7.72323
Chi V 1
4.42456
Chi V 2
4.01287
C Count
10
Kappa 1
9.0909
Kappa 2
3.16406
Kappa 3
1.9753
Mol Log P
2.503700000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.306
Chi 3 Ch
0
Dipole X
0.0347
Dipole Y
-0.00542
Dipole Z
0.07948
Iac Mean
1.12425
In Ch Ikey
WRYLYDPHFGVWKC-JTQLQIEISA-N
Is Chiral
0
Ob Score
32.1558504432.156
Suppress
0
Tcm Name
青蒿; 川芎
Admet Bbb
0.305
Chi V 3 C
0.93151
Chi V 3 P
2.83095
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842
E Adj Mag
160
Hba Count
0
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.88975
Jurs Rncg
0.49548
Jurs Rncs
17.201
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.11024
Jurs Sasa
314.886
Jurs Tasa
280.17
Jurs Tpsa
34.7154
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
39.1148
Shadow Xz
37.7569
Shadow Yz
28.0755
Shadow Nu
1.34406
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/4-terpinenol.mol2
Chi V 3 Ch
0
Dipole Mag
0.08689
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.021
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.79345
Kappa 2 Am
2.97859
Kappa 3 Am
1.83572
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.17
Es Sum Dss C
1.426
Es Sum S Ch3
6.322
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-314.886
Jurs Dpsa 3
26.4394
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.78539
Jurs Fnsa 3
-0.08397
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
314.886
Jurs Pnsa 2
-247.307
Jurs Pnsa 3
-26.4395
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
99.153
Jurs Wnsa 2
-77.8735
Jurs Wnsa 3
-8.32541
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Artemisia annua; CHUAN XIONG
Level1 Name
2.清热药(64-64); 8.活血化瘀药(33-33)
Level2 Name
5.清虚热药(5-5); 1.活血止痛药(7-7)
Admet Psa 2 D
20.815
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.845
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.381
Es Sum Sss Nh
0
Es Sum Ssss C
-0.418
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.55
Admet Ext Ppb
-1.62692
Drug Likeness
0.575
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.39757
Shadow Xyfrac
0.66209
Shadow Xzfrac
0.6379
Shadow Yzfrac
0.63754
Strain Energy
1.02
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
341.755
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.91091
Shadow Ylength
6.62981
Shadow Zlength
6.64226
Level1 Name En
heat-clearing medicinal; blood-activating and stasis-resolving medicinal
Level2 Name En
deficiency heatclearing medicinal; blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CC[C@](CC1)(C(C)C)O
Molecular Savol
291.868
Molecule Weight
154.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.99537
Admet Solubility
-2.489
Canonical Smiles
CC1=CCC(CC1)(C(C)C)O
Herb Alias Names
(-)-Terpinen-4-ol20126-76-5(-)-4-Terpineol3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, (1R)-4-Terpinenol, L-(R)-Terpinen-4-ol(R)-4-Carvomenthenolp-Menth-1-en-4-ol, (R)-(-)-4-Terpineol, (-)-(1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
Minimized Energy
0.72
Molecular Weight
154.140
Molecular Volume
150.57
Molecular Weight
154.249
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.19
Admet Ext Hepatotoxic
-6.70474
Admet Unknown Alog P98
0
Molecular Surface Area
195.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.152
Admet Ext Ppb Applicability#Md
8.66279
Fda Maximum Daily Dose (Fdamdd)
0.285
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.83452
Admet Ext Ppb Applicability#Mdpvalue
0.999347
Molecular Fractional Polar Surface Area
0.103
Admet Ext Hepatotoxic Applicability#Md
9.9752
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.453998
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.094945
Quantitative Estimate Of Drug Likeness（Qed）
0.575